2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C18H12N4O4S2 — CID 16583518

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H12N4O4S2/c23-16(10-28-18-20-13-6-1-2-7-15(13)26-18)21-17-19-14(9-27-17)11-4-3-5-12(8-11)22(24)25/h1-9H,10H2,(H,19,21,23)
InChIKeyYLKDPVKHJOJBMN-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.59
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 16583518) has the molecular formula C18H12N4O4S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID16583518
Molecular FormulaC18H12N4O4S2
Molecular Weight412.45 g/mol
Exact Mass412.03
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C18H12N4O4S2/c23-16(10-28-18-20-13-6-1-2-7-15(13)26-18)21-17-19-14(9-27-17)11-4-3-5-12(8-11)22(24)25/h1-9H,10H2,(H,19,21,23)
InChIKeyYLKDPVKHJOJBMN-UHFFFAOYSA-N
XLogP4.59
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 23932146
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2-(3,4-difluorophenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7737059
2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 5009282
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4022976
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 19727839
(E)-4-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713253
N-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18900813
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 29197762
2-(2-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532819
N-(1,3-benzothiazol-2-yl)-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4209894
2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 21169008

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 16583518) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nc2ccccc2o1)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is YLKDPVKHJOJBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S2/c23-16(10-28-18-20-13-6-1-2-7-15(13)26-18)21-17-19-14(9-27-17)11-4-3-5-12(8-11)22(24)25/h1-9H,10H2,(H,19,21,23).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 412.45 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 16583518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).