N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C23H19ClN4O2S2 — CID 46269491

IUPACN-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)NCc1ccccc1
InChIInChI=1S/C23H19ClN4O2S2/c24-17-8-4-5-9-18(17)27-22(30)26-16-10-11-19-20(12-16)32-23(28-19)31-14-21(29)25-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,29)(H2,26,27,30)
InChIKeyFUWKTKLSSRACLL-UHFFFAOYSA-N
MW483.02 g/mol
LogP6.00
Rot. Bonds7

About N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 46269491) has the molecular formula C23H19ClN4O2S2 and a molecular weight of 483.02 g/mol. Its IUPAC name is N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID46269491
Molecular FormulaC23H19ClN4O2S2
Molecular Weight483.02 g/mol
Exact Mass482.06
IUPAC NameN-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)NCc1ccccc1
InChIInChI=1S/C23H19ClN4O2S2/c24-17-8-4-5-9-18(17)27-22(30)26-16-10-11-19-20(12-16)32-23(28-19)31-14-21(29)25-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,29)(H2,26,27,30)
InChIKeyFUWKTKLSSRACLL-UHFFFAOYSA-N
XLogP6.00
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 46269491) is N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(NC(=O)Nc3ccccc3Cl)cc2s1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is FUWKTKLSSRACLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S2/c24-17-8-4-5-9-18(17)27-22(30)26-16-10-11-19-20(12-16)32-23(28-19)31-14-21(29)25-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,25,29)(H2,26,27,30).
What are the key properties of N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 483.02 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[6-[(2-chlorophenyl)carbamoylamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 46269491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).