N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide

C22H17ClN4O3S — CID 46325846

IUPACN-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C22H17ClN4O3S/c1-30-18-10-7-14(23)11-17(18)25-21(29)24-15-8-9-16-19(12-15)31-22(26-16)27-20(28)13-5-3-2-4-6-13/h2-12H,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyGFYCKNKAOMHFQF-UHFFFAOYSA-N
MW452.92 g/mol
LogP5.85
Rot. Bonds5

About N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide

N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide (PubChem CID 46325846) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
PubChem CID46325846
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC NameN-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide
SMILESCOc1ccc(Cl)cc1NC(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C22H17ClN4O3S/c1-30-18-10-7-14(23)11-17(18)25-21(29)24-15-8-9-16-19(12-15)31-22(26-16)27-20(28)13-5-3-2-4-6-13/h2-12H,1H3,(H2,24,25,29)(H,26,27,28)
InChIKeyGFYCKNKAOMHFQF-UHFFFAOYSA-N
XLogP5.85
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.92
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 708592
ST075396
CID 1144671
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-methoxyphenyl)acetamide
CID 7719944
N-(6-methoxybenzothiazole-2-yl)-2-(3-chlorophenyl)acetamide
CID 77106871
N-(4-Methoxy-1,3-benzothiazol-2-yl)benzamide
CID 569599
2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide
CID 2484453
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methoxy-5-methylphenyl)benzamide
CID 2664372
N-(1,3-benzothiazol-2-yl)-2-fluoro-N-(2-methoxy-5-methylphenyl)benzamide
CID 2664380
N-(1,3-benzothiazol-2-yl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 2664381
3-chloro-N-[5-[2-(2-ethoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 11958547
2,6-dichloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 118709470
2-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 118709471

Frequently Asked Questions

What is the IUPAC name of N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide (CID 46325846) is N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide is COc1ccc(Cl)cc1NC(=O)Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1.
What is the InChIKey of N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is GFYCKNKAOMHFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-30-18-10-7-14(23)11-17(18)25-21(29)24-15-8-9-16-19(12-15)31-22(26-16)27-20(28)13-5-3-2-4-6-13/h2-12H,1H3,(H2,24,25,29)(H,26,27,28).
What are the key properties of N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide?
N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 452.92 g/mol, XLogP of 5.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(5-chloro-2-methoxyphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 46325846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).