(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione

C27H13N3O4S2 — CID 164971072

IUPAC(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione
SMILESCn1c2nc(/C=C3\C(=O)C(=O)c4ccccc43)sc2c2sc(/C=C3\C(=O)C(=O)c4ccccc43)nc21
InChIInChI=1S/C27H13N3O4S2/c1-30-26-24(35-18(28-26)10-16-12-6-2-4-8-14(12)20(31)22(16)33)25-27(30)29-19(36-25)11-17-13-7-3-5-9-15(13)21(32)23(17)34/h2-11H,1H3/b16-10-,17-11-
InChIKeyRKBHPUSTIQMOMR-APGQMXJTSA-N
MW507.55 g/mol
LogP4.86
Rot. Bonds2

About (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione

(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione (PubChem CID 164971072) has the molecular formula C27H13N3O4S2 and a molecular weight of 507.55 g/mol. Its IUPAC name is (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione.

Molecular Properties

Compound Name(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione
PubChem CID164971072
Molecular FormulaC27H13N3O4S2
Molecular Weight507.55 g/mol
Exact Mass507.03
IUPAC Name(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione
SMILESCn1c2nc(/C=C3\C(=O)C(=O)c4ccccc43)sc2c2sc(/C=C3\C(=O)C(=O)c4ccccc43)nc21
InChIInChI=1S/C27H13N3O4S2/c1-30-26-24(35-18(28-26)10-16-12-6-2-4-8-14(12)20(31)22(16)33)25-27(30)29-19(36-25)11-17-13-7-3-5-9-15(13)21(32)23(17)34/h2-11H,1H3/b16-10-,17-11-
InChIKeyRKBHPUSTIQMOMR-APGQMXJTSA-N
XLogP4.86
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione with MolForge

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Related Compounds

(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,2-dione
CID 164965337
2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735431
(3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione
CID 165096144
dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
CID 167050902
2-[[4-methyl-5-[(E)-2-phenylethenyl]imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735962
2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735631
(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione
CID 164978336
dibenzyl 4,10-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,11-dithia-5,9-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,7-dicarboxylate
CID 167050861
2-[[5-(4-chlorophenyl)-4-methylimidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735407
6,7-dibromo-2-[(4-methyl-5-phenylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735859
6-[(4-methyl-5-phenylpyrrolo[2,3-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]pyrazine-5,7-dione
CID 168735762
2-[[2-[(1,3-dioxoinden-2-ylidene)methyl]-5,10-dimethyl-3b,8b-dihydro-[1,3]benzothiazolo[7,6-g][1,3]benzothiazol-7-yl]methylidene]indene-1,3-dione
CID 164956287

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione?
The IUPAC name of (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione (CID 164971072) is (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione.
What is the SMILES notation for (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione?
The canonical SMILES for (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione is Cn1c2nc(/C=C3\C(=O)C(=O)c4ccccc43)sc2c2sc(/C=C3\C(=O)C(=O)c4ccccc43)nc21.
What is the InChIKey of (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione?
The InChIKey is RKBHPUSTIQMOMR-APGQMXJTSA-N. The full InChI is InChI=1S/C27H13N3O4S2/c1-30-26-24(35-18(28-26)10-16-12-6-2-4-8-14(12)20(31)22(16)33)25-27(30)29-19(36-25)11-17-13-7-3-5-9-15(13)21(32)23(17)34/h2-11H,1H3/b16-10-,17-11-.
What are the key properties of (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione?
(3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione has a molecular weight of 507.55 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[10-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione is sourced from PubChem (CID 164971072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).