1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one

C16H12ClNOS — CID 71198764

IUPAC1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C16H12ClNOS/c1-2-13(19)10-7-8-15-12(9-10)18-16(17)11-5-3-4-6-14(11)20-15/h3-9H,2H2,1H3
InChIKeyHXYCPZWBSNWVSA-UHFFFAOYSA-N
MW301.80 g/mol
LogP5.06
Rot. Bonds2

About 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one

1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one (PubChem CID 71198764) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one
PubChem CID71198764
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2
InChIInChI=1S/C16H12ClNOS/c1-2-13(19)10-7-8-15-12(9-10)18-16(17)11-5-3-4-6-14(11)20-15/h3-9H,2H2,1H3
InChIKeyHXYCPZWBSNWVSA-UHFFFAOYSA-N
XLogP5.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.80
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzothiazepine, 13
CID 42617998
6-Methyl-5H-benzo(a)phenothiazin-5-one
CID 279441
6-Chlorobenzo(a)phenothiazin-5-one
CID 626799
6-Chloro-10-(trifluoromethyl)-5H-benzo[a]phenothiazin-5-one
CID 12321210
(E)-11-Chloro-N-(2-fluoroethyl)dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 42641243
6-Chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 58872030
1-[6-(4-Fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]-3-phenylbutan-1-one
CID 58872184
(E)-11-chloro-3-fluorodibenzo[b,f][1,4]thiazepine-8-carbonyl chloride
CID 59706288
6-(4-Chloro-3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 70997574
6-Chloro-10-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 87771231
3-Cyclohexyl-1-[6-(4-fluorophenyl)benzo[b][1,4]benzothiazepin-3-yl]butan-1-one
CID 143446809
6-(4-Fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145482894

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one?
The IUPAC name of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one (CID 71198764) is 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one.
What is the SMILES notation for 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one?
The canonical SMILES for 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one is CCC(=O)c1ccc2c(c1)N=C(Cl)c1ccccc1S2.
What is the InChIKey of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one?
The InChIKey is HXYCPZWBSNWVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c1-2-13(19)10-7-8-15-12(9-10)18-16(17)11-5-3-4-6-14(11)20-15/h3-9H,2H2,1H3.
What are the key properties of 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one?
1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one has a molecular weight of 301.80 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorobenzo[b][1,4]benzothiazepin-3-yl)propan-1-one is sourced from PubChem (CID 71198764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).