6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide

C19H19ClN2O3S — CID 11849156

IUPAC6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2Sc2ccc(Cl)cc21)NO
InChIInChI=1S/C19H19ClN2O3S/c20-13-9-10-17-15(12-13)22(11-5-1-2-8-18(23)21-25)19(24)14-6-3-4-7-16(14)26-17/h3-4,6-7,9-10,12,25H,1-2,5,8,11H2,(H,21,23)
InChIKeyMHQFERJHHNHDED-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.52
Rot. Bonds6

About 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide

6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide (PubChem CID 11849156) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
PubChem CID11849156
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide
SMILESO=C(CCCCCN1C(=O)c2ccccc2Sc2ccc(Cl)cc21)NO
InChIInChI=1S/C19H19ClN2O3S/c20-13-9-10-17-15(12-13)22(11-5-1-2-8-18(23)21-25)19(24)14-6-3-4-7-16(14)26-17/h3-4,6-7,9-10,12,25H,1-2,5,8,11H2,(H,21,23)
InChIKeyMHQFERJHHNHDED-UHFFFAOYSA-N
XLogP4.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948653
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
N-[(2,4-dichlorophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2707328
1-(2-chloroethyl)-3-[4-(2-chlorophenothiazin-10-yl)butyl]urea
CID 57394228
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126
3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-5-[3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4756386
5-benzylidene-3-[4-(2-chlorophenothiazin-10-yl)-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4757406
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 7719954
N-[5-chloro-2-(dimethylamino)phenyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 78778183
6-[(5Z)-5-ethylidene-4-methyl-1,3-dioxoisoquinolin-2-yl]-N-hydroxyhexanamide
CID 144791056
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 108764722
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide?
The IUPAC name of 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide (CID 11849156) is 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide.
What is the SMILES notation for 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide?
The canonical SMILES for 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide is O=C(CCCCCN1C(=O)c2ccccc2Sc2ccc(Cl)cc21)NO.
What is the InChIKey of 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide?
The InChIKey is MHQFERJHHNHDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-13-9-10-17-15(12-13)22(11-5-1-2-8-18(23)21-25)19(24)14-6-3-4-7-16(14)26-17/h3-4,6-7,9-10,12,25H,1-2,5,8,11H2,(H,21,23).
What are the key properties of 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide?
6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide has a molecular weight of 390.89 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-6-oxobenzo[b][1,4]benzothiazepin-5-yl)-N-hydroxyhexanamide is sourced from PubChem (CID 11849156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).