2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide

C18H16ClN3O3S — CID 2484453

IUPAC2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide
SMILESCOc1ccc2nc(NC(=O)CCNC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C18H16ClN3O3S/c1-25-11-6-7-14-15(10-11)26-18(21-14)22-16(23)8-9-20-17(24)12-4-2-3-5-13(12)19/h2-7,10H,8-9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeySKKYWAALJLNZAD-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.72
Rot. Bonds6

About 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide

2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide (PubChem CID 2484453) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide
PubChem CID2484453
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide
SMILESCOc1ccc2nc(NC(=O)CCNC(=O)c3ccccc3Cl)sc2c1
InChIInChI=1S/C18H16ClN3O3S/c1-25-11-6-7-14-15(10-11)26-18(21-14)22-16(23)8-9-20-17(24)12-4-2-3-5-13(12)19/h2-7,10H,8-9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeySKKYWAALJLNZAD-UHFFFAOYSA-N
XLogP3.72
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide (CID 2484453) is 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide is COc1ccc2nc(NC(=O)CCNC(=O)c3ccccc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide?
The InChIKey is SKKYWAALJLNZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-25-11-6-7-14-15(10-11)26-18(21-14)22-16(23)8-9-20-17(24)12-4-2-3-5-13(12)19/h2-7,10H,8-9H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide?
2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide has a molecular weight of 389.86 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 2484453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).