S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate

C23H18N4O5S2 — CID 22301131

IUPACS-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate
SMILESCOc1ccc(C(=O)SNC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O5S2/c1-13-7-8-14(21-24-16-5-3-4-6-20(16)33-21)11-17(13)25-23(29)26-34-22(28)15-9-10-19(32-2)18(12-15)27(30)31/h3-12H,1-2H3,(H2,25,26,29)
InChIKeyUBPLXBIQLCFYQW-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.80
Rot. Bonds5

About S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate

S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate (PubChem CID 22301131) has the molecular formula C23H18N4O5S2 and a molecular weight of 494.55 g/mol. Its IUPAC name is S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate.

Molecular Properties

Compound NameS-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate
PubChem CID22301131
Molecular FormulaC23H18N4O5S2
Molecular Weight494.55 g/mol
Exact Mass494.07
IUPAC NameS-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate
SMILESCOc1ccc(C(=O)SNC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H18N4O5S2/c1-13-7-8-14(21-24-16-5-3-4-6-20(16)33-21)11-17(13)25-23(29)26-34-22(28)15-9-10-19(32-2)18(12-15)27(30)31/h3-12H,1-2H3,(H2,25,26,29)
InChIKeyUBPLXBIQLCFYQW-UHFFFAOYSA-N
XLogP5.80
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.80
H-Bond Donors ≤ 52
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate
CID 22301136
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
CID 157041383
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116585
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17114760
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-chloro-2-methoxybenzamide
CID 2276469
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2-methoxy-4-nitrophenyl)furan-2-carboxamide
CID 1349590
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17316079
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-chloro-4-fluoro-5-nitrobenzamide
CID 71605905
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850

Frequently Asked Questions

What is the IUPAC name of S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate?
The IUPAC name of S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate (CID 22301131) is S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate.
What is the SMILES notation for S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate?
The canonical SMILES for S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate is COc1ccc(C(=O)SNC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1[N+](=O)[O-].
What is the InChIKey of S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate?
The InChIKey is UBPLXBIQLCFYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5S2/c1-13-7-8-14(21-24-16-5-3-4-6-20(16)33-21)11-17(13)25-23(29)26-34-22(28)15-9-10-19(32-2)18(12-15)27(30)31/h3-12H,1-2H3,(H2,25,26,29).
What are the key properties of S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate?
S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate has a molecular weight of 494.55 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate is sourced from PubChem (CID 22301131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).