3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one

C13H10N4O2S2 — CID 139224805

IUPAC3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one
SMILESC/C(=N\Nc1n[nH]c(=S)s1)c1cc2ccccc2oc1=O
InChIInChI=1S/C13H10N4O2S2/c1-7(14-15-12-16-17-13(20)21-12)9-6-8-4-2-3-5-10(8)19-11(9)18/h2-6H,1H3,(H,15,16)(H,17,20)/b14-7+
InChIKeyKTQVOJYBROSIGD-VGOFMYFVSA-N
MW318.38 g/mol
LogP3.14
Rot. Bonds3

About 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one

3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one (PubChem CID 139224805) has the molecular formula C13H10N4O2S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one
PubChem CID139224805
Molecular FormulaC13H10N4O2S2
Molecular Weight318.38 g/mol
Exact Mass318.02
IUPAC Name3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one
SMILESC/C(=N\Nc1n[nH]c(=S)s1)c1cc2ccccc2oc1=O
InChIInChI=1S/C13H10N4O2S2/c1-7(14-15-12-16-17-13(20)21-12)9-6-8-4-2-3-5-10(8)19-11(9)18/h2-6H,1H3,(H,15,16)(H,17,20)/b14-7+
InChIKeyKTQVOJYBROSIGD-VGOFMYFVSA-N
XLogP3.14
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one
CID 90666203
3-[N-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
CID 176551010
3-[N-[[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]amino]-C-methylcarbonimidoyl]chromen-2-one
CID 3136095
3-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]chromen-2-one
CID 139225160
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
3-[2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]-1,3-thiazol-4-yl]chromen-2-one
CID 50900476
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
CID 171905530
1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
CID 78618345
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 9464399
3-[C-methyl-N-(5-sulfanyl-1H-imidazol-2-yl)carbonimidoyl]chromen-2-one
CID 75541771
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one?
The IUPAC name of 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one (CID 139224805) is 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one is C/C(=N\Nc1n[nH]c(=S)s1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one?
The InChIKey is KTQVOJYBROSIGD-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H10N4O2S2/c1-7(14-15-12-16-17-13(20)21-12)9-6-8-4-2-3-5-10(8)19-11(9)18/h2-6H,1H3,(H,15,16)(H,17,20)/b14-7+.
What are the key properties of 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one?
3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one has a molecular weight of 318.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-methyl-N-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]carbonimidoyl]chromen-2-one is sourced from PubChem (CID 139224805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).