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

C34H20N2O4S2 — CID 164956287

IUPAC2-[[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
SMILESCC1=CC2c3sc(C=C4C(=O)c5ccccc5C4=O)nc3C(C)=CC2c2sc(C=C3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C34H20N2O4S2/c1-15-11-21-22(33-27(15)35-25(41-33)13-23-29(37)17-7-3-4-8-18(17)30(23)38)12-16(2)28-34(21)42-26(36-28)14-24-31(39)19-9-5-6-10-20(19)32(24)40/h3-14,21-22H,1-2H3
InChIKeyCYVWKHHITQXINU-UHFFFAOYSA-N
MW584.68 g/mol
LogP7.23
Rot. Bonds2

About 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

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 (PubChem CID 164956287) has the molecular formula C34H20N2O4S2 and a molecular weight of 584.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID164956287
Molecular FormulaC34H20N2O4S2
Molecular Weight584.68 g/mol
Exact Mass584.09
IUPAC Name2-[[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
SMILESCC1=CC2c3sc(C=C4C(=O)c5ccccc5C4=O)nc3C(C)=CC2c2sc(C=C3C(=O)c4ccccc4C3=O)nc21
InChIInChI=1S/C34H20N2O4S2/c1-15-11-21-22(33-27(15)35-25(41-33)13-23-29(37)17-7-3-4-8-18(17)30(23)38)12-16(2)28-34(21)42-26(36-28)14-24-31(39)19-9-5-6-10-20(19)32(24)40/h3-14,21-22H,1-2H3
InChIKeyCYVWKHHITQXINU-UHFFFAOYSA-N
XLogP7.23
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 2,7-bis[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3b,8b-dihydro-[1,3]benzothiazolo[7,6-g][1,3]benzothiazole-5,10-dicarboxylate
CID 167054150
2-[[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indene-1,3-dione
CID 3808004
(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
2-[(4-methyl-5-propan-2-ylimidazo[4,5-d][1,3]thiazol-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735431
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione
CID 164977330
(3Z)-3-[(5-phenyl-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl)methylidene]chromene-2,4-dione
CID 168735865
2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 164984106
2-[[4-methyl-5-(4-phenylphenyl)imidazo[4,5-d][1,3]thiazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 168735631
4-(2-chlorophenyl)-5-methyl-1,3-thiazole-2-carbaldehyde
CID 105499892
2-[[2-(4-methylphenyl)furo[2,3-d][1,3]thiazol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 170175265
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC2c3sc(C=C4C(=O)c5ccccc5C4=O)nc3C(C)=CC2c2sc(C=C3C(=O)c4ccccc4C3=O)nc21.
What is the InChIKey of 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?
The InChIKey is CYVWKHHITQXINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2O4S2/c1-15-11-21-22(33-27(15)35-25(41-33)13-23-29(37)17-7-3-4-8-18(17)30(23)38)12-16(2)28-34(21)42-26(36-28)14-24-31(39)19-9-5-6-10-20(19)32(24)40/h3-14,21-22H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 584.68 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164956287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).