3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline

C35H28ClN3OS2 — CID 11786787

IUPAC3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
SMILESCOc1ccc(C2Sc3ccccc3N=C(N3c4ccccc4Sc4ccccc43)C2CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C35H28ClN3OS2/c1-40-26-19-17-23(18-20-26)34-27(22-37-25-10-8-9-24(36)21-25)35(38-28-11-2-5-14-31(28)42-34)39-29-12-3-6-15-32(29)41-33-16-7-4-13-30(33)39/h2-21,27,34,37H,22H2,1H3
InChIKeyWOAZECQJKQTANI-UHFFFAOYSA-N
MW606.22 g/mol
LogP10.26
Rot. Bonds5

About 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline

3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline (PubChem CID 11786787) has the molecular formula C35H28ClN3OS2 and a molecular weight of 606.22 g/mol. Its IUPAC name is 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
PubChem CID11786787
Molecular FormulaC35H28ClN3OS2
Molecular Weight606.22 g/mol
Exact Mass605.14
IUPAC Name3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
SMILESCOc1ccc(C2Sc3ccccc3N=C(N3c4ccccc4Sc4ccccc43)C2CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C35H28ClN3OS2/c1-40-26-19-17-23(18-20-26)34-27(22-37-25-10-8-9-24(36)21-25)35(38-28-11-2-5-14-31(28)42-34)39-29-12-3-6-15-32(29)41-33-16-7-4-13-30(33)39/h2-21,27,34,37H,22H2,1H3
InChIKeyWOAZECQJKQTANI-UHFFFAOYSA-N
XLogP10.26
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.22
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 11273586
3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline
CID 135404824
2-[4-(4-hydroxyphenyl)-3-[(4-methoxyanilino)methyl]-2,3-dihydro-1,5-benzothiazepin-2-yl]phenol
CID 135937278
(6aR,7S)-7-(4-methoxyphenyl)-6a,7-dihydro-6H-thiochromeno[3,4-c][1,5]benzothiazepine
CID 7201218
3-chloro-N-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]aniline
CID 79511098
N-(4-chlorophenyl)-2-[(2R)-3-(4-methoxyphenyl)-2H-1,4-benzothiazin-2-yl]acetamide
CID 92700482
3-chloro-N-[3-(4-methoxyphenyl)cyclobutyl]aniline
CID 43633435
3-chloro-N-[2-(5-methoxyindol-1-yl)ethyl]aniline
CID 63506789
10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 10816745
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3186455
N-(3-chlorophenyl)-2-[(5S)-2-[(3S)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
CID 98190202
4-N-(3-chlorophenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860263

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline (CID 11786787) is 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline is COc1ccc(C2Sc3ccccc3N=C(N3c4ccccc4Sc4ccccc43)C2CNc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline?
The InChIKey is WOAZECQJKQTANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28ClN3OS2/c1-40-26-19-17-23(18-20-26)34-27(22-37-25-10-8-9-24(36)21-25)35(38-28-11-2-5-14-31(28)42-34)39-29-12-3-6-15-32(29)41-33-16-7-4-13-30(33)39/h2-21,27,34,37H,22H2,1H3.
What are the key properties of 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline?
3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline has a molecular weight of 606.22 g/mol, XLogP of 10.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline is sourced from PubChem (CID 11786787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).