2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

C19H19ClN6O4S — CID 5431850

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC
InChIInChI=1S/C19H19ClN6O4S/c1-28-15-9-4-12(17(29-2)18(15)30-3)10-21-22-16(27)11-31-19-23-24-25-26(19)14-7-5-13(20)6-8-14/h4-10H,11H2,1-3H3,(H,22,27)/b21-10-
InChIKeyAUUKRMWTYMKBSJ-FBHDLOMBSA-N
MW462.92 g/mol
LogP2.58
Rot. Bonds9

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 5431850) has the molecular formula C19H19ClN6O4S and a molecular weight of 462.92 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID5431850
Molecular FormulaC19H19ClN6O4S
Molecular Weight462.92 g/mol
Exact Mass462.09
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC
InChIInChI=1S/C19H19ClN6O4S/c1-28-15-9-4-12(17(29-2)18(15)30-3)10-21-22-16(27)11-31-19-23-24-25-26(19)14-7-5-13(20)6-8-14/h4-10H,11H2,1-3H3,(H,22,27)/b21-10-
InChIKeyAUUKRMWTYMKBSJ-FBHDLOMBSA-N
XLogP2.58
TPSA112.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 998134
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 135435561
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 6072385
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136863204
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 2163433
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 73325264
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6887376
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3907728
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 4508153
5-chloro-2-methoxy-N'-[2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 16539064

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (CID 5431850) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is AUUKRMWTYMKBSJ-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H19ClN6O4S/c1-28-15-9-4-12(17(29-2)18(15)30-3)10-21-22-16(27)11-31-19-23-24-25-26(19)14-7-5-13(20)6-8-14/h4-10H,11H2,1-3H3,(H,22,27)/b21-10-.
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 462.92 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5431850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).