6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one

C18H13ClN4O2S — CID 7465426

IUPAC6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnnn3-c3ccccc3)c2cc1Cl
InChIInChI=1S/C18H13ClN4O2S/c1-11-7-16-14(9-15(11)19)12(8-17(24)25-16)10-26-18-20-21-22-23(18)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyPDUYMLDKLCWJCB-UHFFFAOYSA-N
MW384.85 g/mol
LogP4.02
Rot. Bonds4

About 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one

6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one (PubChem CID 7465426) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
PubChem CID7465426
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3nnnn3-c3ccccc3)c2cc1Cl
InChIInChI=1S/C18H13ClN4O2S/c1-11-7-16-14(9-15(11)19)12(8-17(24)25-16)10-26-18-20-21-22-23(18)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyPDUYMLDKLCWJCB-UHFFFAOYSA-N
XLogP4.02
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-bromo-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 16539693
1,5-dimethyl-4-[5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]tetrazol-1-yl]-2-phenylpyrazol-3-one
CID 166196899
2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 35861110
7-hydroxy-8-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one
CID 7757090
6-chloro-7-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)chromen-2-one
CID 7558337
6-chloro-7-methyl-4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41424832
6-ethyl-7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407845
7-hydroxy-4-[[1-(4-methylphenyl)tetrazol-5-yl]sulfanylmethyl]chromen-2-one
CID 9407736
4-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 26650942
6-chloro-4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7816366
1-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 7661528
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-7-hydroxychromen-2-one
CID 8916701

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one (CID 7465426) is 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one is Cc1cc2oc(=O)cc(CSc3nnnn3-c3ccccc3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one?
The InChIKey is PDUYMLDKLCWJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c1-11-7-16-14(9-15(11)19)12(8-17(24)25-16)10-26-18-20-21-22-23(18)13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one?
6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one has a molecular weight of 384.85 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-methyl-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 7465426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).