2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

C15H10ClN3O3S2 — CID 7615222

IUPAC2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCSc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)nc12
InChIInChI=1S/C15H10ClN3O3S2/c1-23-11-3-2-4-12-13(11)17-15(24-12)18-14(20)9-7-8(19(21)22)5-6-10(9)16/h2-7H,1H3,(H,17,18,20)
InChIKeyUSARMQWETDPAGZ-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.83
Rot. Bonds4

About 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (PubChem CID 7615222) has the molecular formula C15H10ClN3O3S2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
PubChem CID7615222
Molecular FormulaC15H10ClN3O3S2
Molecular Weight379.85 g/mol
Exact Mass378.99
IUPAC Name2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
SMILESCSc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)nc12
InChIInChI=1S/C15H10ClN3O3S2/c1-23-11-3-2-4-12-13(11)17-15(24-12)18-14(20)9-7-8(19(21)22)5-6-10(9)16/h2-7H,1H3,(H,17,18,20)
InChIKeyUSARMQWETDPAGZ-UHFFFAOYSA-N
XLogP4.83
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 7615198
2-bromo-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615172
2-methoxy-N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 9047280
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162
2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
CID 7295014
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
2-chloro-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 2679272
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-2-oxochromene-3-carboxamide
CID 7615195
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-2-chloro-5-nitrobenzamide
CID 3636527
2-chloro-N-[(2S)-1-[(4-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 55937138
2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 1314620

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (CID 7615222) is 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is CSc1cccc2sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)nc12.
What is the InChIKey of 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
The InChIKey is USARMQWETDPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O3S2/c1-23-11-3-2-4-12-13(11)17-15(24-12)18-14(20)9-7-8(19(21)22)5-6-10(9)16/h2-7H,1H3,(H,17,18,20).
What are the key properties of 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?
2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide has a molecular weight of 379.85 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 7615222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).