2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione

C19H11N3O4S2 — CID 4019990

IUPAC2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione
SMILESCc1nnc(Sc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C19H11N3O4S2/c1-10-20-21-19(27-10)28-16-7-6-11(9-15(16)22(25)26)8-14-17(23)12-4-2-3-5-13(12)18(14)24/h2-9H,1H3
InChIKeyPPURCYQDNCMSEO-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.37
Rot. Bonds4

About 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione

2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione (PubChem CID 4019990) has the molecular formula C19H11N3O4S2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione
PubChem CID4019990
Molecular FormulaC19H11N3O4S2
Molecular Weight409.45 g/mol
Exact Mass409.02
IUPAC Name2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione
SMILESCc1nnc(Sc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])s1
InChIInChI=1S/C19H11N3O4S2/c1-10-20-21-19(27-10)28-16-7-6-11(9-15(16)22(25)26)8-14-17(23)12-4-2-3-5-13(12)18(14)24/h2-9H,1H3
InChIKeyPPURCYQDNCMSEO-UHFFFAOYSA-N
XLogP4.37
TPSA103.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.37
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione (CID 4019990) is 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione is Cc1nnc(Sc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2[N+](=O)[O-])s1.
What is the InChIKey of 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione?
The InChIKey is PPURCYQDNCMSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3O4S2/c1-10-20-21-19(27-10)28-16-7-6-11(9-15(16)22(25)26)8-14-17(23)12-4-2-3-5-13(12)18(14)24/h2-9H,1H3.
What are the key properties of 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione?
2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione has a molecular weight of 409.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-nitrophenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 4019990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).