N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C17H14Cl2N6O2S — CID 998134

IUPACN-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1c(Cl)cc(Cl)cc1C=NNC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C17H14Cl2N6O2S/c1-27-16-11(7-12(18)8-14(16)19)9-20-21-15(26)10-28-17-22-23-24-25(17)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,21,26)
InChIKeyMMYGABPLUHAKQU-UHFFFAOYSA-N
MW437.31 g/mol
LogP3.22
Rot. Bonds7

About N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 998134) has the molecular formula C17H14Cl2N6O2S and a molecular weight of 437.31 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID998134
Molecular FormulaC17H14Cl2N6O2S
Molecular Weight437.31 g/mol
Exact Mass436.03
IUPAC NameN-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESCOc1c(Cl)cc(Cl)cc1C=NNC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C17H14Cl2N6O2S/c1-27-16-11(7-12(18)8-14(16)19)9-20-21-15(26)10-28-17-22-23-24-25(17)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,21,26)
InChIKeyMMYGABPLUHAKQU-UHFFFAOYSA-N
XLogP3.22
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 5431850
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 3907728
N-[(Z)-(4,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 136780571
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 135435561
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-[(2-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 73325264
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 136663443
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136863204
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6861732
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621321
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-naphthalen-1-yltetrazol-5-yl)sulfanylacetamide
CID 71588654
N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 19577645

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 998134) is N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is COc1c(Cl)cc(Cl)cc1C=NNC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is MMYGABPLUHAKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O2S/c1-27-16-11(7-12(18)8-14(16)19)9-20-21-15(26)10-28-17-22-23-24-25(17)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,21,26).
What are the key properties of N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 437.31 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 998134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).