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

C22H16N4O5S2 — CID 22301136

IUPACS-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate
SMILESCOc1ccc(C(=O)SNC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O5S2/c1-31-18-11-8-14(12-17(18)26(29)30)21(27)33-25-22(28)23-15-9-6-13(7-10-15)20-24-16-4-2-3-5-19(16)32-20/h2-12H,1H3,(H2,23,25,28)
InChIKeyJTCASYOWKOZAJR-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.49
Rot. Bonds5

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

S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate (PubChem CID 22301136) has the molecular formula C22H16N4O5S2 and a molecular weight of 480.53 g/mol. Its IUPAC name is S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate.

Molecular Properties

Compound NameS-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate
PubChem CID22301136
Molecular FormulaC22H16N4O5S2
Molecular Weight480.53 g/mol
Exact Mass480.06
IUPAC NameS-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate
SMILESCOc1ccc(C(=O)SNC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H16N4O5S2/c1-31-18-11-8-14(12-17(18)26(29)30)21(27)33-25-22(28)23-15-9-6-13(7-10-15)20-24-16-4-2-3-5-19(16)32-20/h2-12H,1H3,(H2,23,25,28)
InChIKeyJTCASYOWKOZAJR-UHFFFAOYSA-N
XLogP5.49
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.49
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'}

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Related Compounds

S-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate
CID 22301131
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 46381160
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 46381141
N-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116585
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3,4-dinitrobenzamide
CID 87322286
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17110417
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623
4-hydroxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-3-nitrobenzamide
CID 67313299
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894586
N-(6-acetamido-1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 5239584

Frequently Asked Questions

What is the IUPAC name of S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate?
The IUPAC name of S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate (CID 22301136) is S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate.
What is the SMILES notation for S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate?
The canonical SMILES for S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate is COc1ccc(C(=O)SNC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate?
The InChIKey is JTCASYOWKOZAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5S2/c1-31-18-11-8-14(12-17(18)26(29)30)21(27)33-25-22(28)23-15-9-6-13(7-10-15)20-24-16-4-2-3-5-19(16)32-20/h2-12H,1H3,(H2,23,25,28).
What are the key properties of S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate?
S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate has a molecular weight of 480.53 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamoylamino] 4-methoxy-3-nitrobenzenecarbothioate is sourced from PubChem (CID 22301136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).