6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine

C23H16ClNS — CID 10499621

IUPAC6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine
SMILESClc1cccc2c1SC(c1ccccc1)(c1ccccc1)c1cccn1-2
InChIInChI=1S/C23H16ClNS/c24-19-13-7-14-20-22(19)26-23(17-9-3-1-4-10-17,18-11-5-2-6-12-18)21-15-8-16-25(20)21/h1-16H
InChIKeyJBFXROGEDAOQSM-UHFFFAOYSA-N
MW373.91 g/mol
LogP6.53
Rot. Bonds2

About 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine

6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine (PubChem CID 10499621) has the molecular formula C23H16ClNS and a molecular weight of 373.91 g/mol. Its IUPAC name is 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine.

Molecular Properties

Compound Name6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine
PubChem CID10499621
Molecular FormulaC23H16ClNS
Molecular Weight373.91 g/mol
Exact Mass373.07
IUPAC Name6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine
SMILESClc1cccc2c1SC(c1ccccc1)(c1ccccc1)c1cccn1-2
InChIInChI=1S/C23H16ClNS/c24-19-13-7-14-20-22(19)26-23(17-9-3-1-4-10-17,18-11-5-2-6-12-18)21-15-8-16-25(20)21/h1-16H
InChIKeyJBFXROGEDAOQSM-UHFFFAOYSA-N
XLogP6.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-Diphenyl-8-trifluoromethyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10597519
4,4-Diphenyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10688467
1-(6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazin-1-yl)-N,N-dimethylmethanamine
CID 10693966
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride
CID 155526350
(2Z)-2-[(6-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155531562
(2Z)-2-[(5-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155536338
(2Z)-2-[(1-benzylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155538627
8-Chloro-4,4-diphenyl-4H-benzo[b]pyrrolo[1,2-d][1,4]thiazine
CID 10547388
(2E)-3-methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 54582906
(2Z)-2-[(7-chloro-1-methylquinolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 155561810
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 853679
3-Methyl-2-[(1-prop-2-enylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 54587966

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine?
The IUPAC name of 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine (CID 10499621) is 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine.
What is the SMILES notation for 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine?
The canonical SMILES for 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine is Clc1cccc2c1SC(c1ccccc1)(c1ccccc1)c1cccn1-2.
What is the InChIKey of 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine?
The InChIKey is JBFXROGEDAOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNS/c24-19-13-7-14-20-22(19)26-23(17-9-3-1-4-10-17,18-11-5-2-6-12-18)21-15-8-16-25(20)21/h1-16H.
What are the key properties of 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine?
6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine has a molecular weight of 373.91 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4,4-diphenylpyrrolo[2,1-c][1,4]benzothiazine is sourced from PubChem (CID 10499621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).