N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

C15H13N3O3S — CID 99580914

IUPACN-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3[nH]c(=S)oc3c2)ccc1N
InChIInChI=1S/C15H13N3O3S/c1-20-12-7-9(3-4-10(12)16)17-14(19)8-2-5-11-13(6-8)21-15(22)18-11/h2-7H,16H2,1H3,(H,17,19)(H,18,22)
InChIKeyYALFSYMXGYIAKO-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.33
Rot. Bonds3

About N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide

N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 99580914) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
PubChem CID99580914
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC NameN-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
SMILESCOc1cc(NC(=O)c2ccc3[nH]c(=S)oc3c2)ccc1N
InChIInChI=1S/C15H13N3O3S/c1-20-12-7-9(3-4-10(12)16)17-14(19)8-2-5-11-13(6-8)21-15(22)18-11/h2-7H,16H2,1H3,(H,17,19)(H,18,22)
InChIKeyYALFSYMXGYIAKO-UHFFFAOYSA-N
XLogP3.33
TPSA93.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(methoxymethyl)-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)furan-2-carboxamide
CID 99705506
4-amino-3-methoxy-N-(4-methoxyphenyl)benzamide
CID 89028367
4-amino-N-(3-chloro-4-methylphenyl)-3-methoxybenzamide
CID 104782321
N-[3-[[(S)-methylsulfinyl]methyl]phenyl]-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide
CID 95928348
N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 110766402
N-(4-amino-3-methoxyphenyl)-5-ethylfuran-2-carboxamide
CID 79094156
3-methoxy-4-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 134019844
N-(3-amino-4-methylphenyl)-3,4-dimethoxybenzamide
CID 22732292
4-amino-3-methoxy-N-(3,4,5-trifluorophenyl)benzamide
CID 104782866
N-(4-amino-3-methoxyphenyl)-2,6-difluorobenzamide
CID 61240247
N-(3-amino-4-methoxyphenyl)-4-hydroxybenzamide
CID 43599919
N-(3-amino-4-methylphenyl)-3-hydroxy-4-methoxybenzamide
CID 79726156

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide (CID 99580914) is N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is COc1cc(NC(=O)c2ccc3[nH]c(=S)oc3c2)ccc1N.
What is the InChIKey of N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is YALFSYMXGYIAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c1-20-12-7-9(3-4-10(12)16)17-14(19)8-2-5-11-13(6-8)21-15(22)18-11/h2-7H,16H2,1H3,(H,17,19)(H,18,22).
What are the key properties of N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide?
N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 315.35 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methoxyphenyl)-2-sulfanylidene-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 99580914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).