(4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile

C20H18N4OS — CID 7029771

IUPAC(4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile
SMILES[H]/N=C1\SC(N2CCc3ccccc32)=N[C@H](c2ccc(OC)cc2)[C@@H]1C#N
InChIInChI=1S/C20H18N4OS/c1-25-15-8-6-14(7-9-15)18-16(12-21)19(22)26-20(23-18)24-11-10-13-4-2-3-5-17(13)24/h2-9,16,18,22H,10-11H2,1H3/b22-19-/t16-,18+/m0/s1
InChIKeyGHFNDYMZQSQIOY-NLYMGMPHSA-N
MW362.46 g/mol
LogP4.02
Rot. Bonds2

About (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile

(4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile (PubChem CID 7029771) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile.

Molecular Properties

Compound Name(4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile
PubChem CID7029771
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name(4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile
SMILES[H]/N=C1\SC(N2CCc3ccccc32)=N[C@H](c2ccc(OC)cc2)[C@@H]1C#N
InChIInChI=1S/C20H18N4OS/c1-25-15-8-6-14(7-9-15)18-16(12-21)19(22)26-20(23-18)24-11-10-13-4-2-3-5-17(13)24/h2-9,16,18,22H,10-11H2,1H3/b22-19-/t16-,18+/m0/s1
InChIKeyGHFNDYMZQSQIOY-NLYMGMPHSA-N
XLogP4.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1,2-dihydroimidazo[2,1-b][1,3]benzothiazole
CID 14118925
2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile
CID 102289180
(3S,4R)-6-amino-2-imino-4-phenyl-3,4-dihydrothiopyran-3,5-dicarbonitrile
CID 7068901
3-(2,3-dihydroindol-1-yl)-1-(4-methoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560752
5-(2,3-dihydroindol-1-yl)-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 109282417
1-(4-methoxyphenyl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 110628144
5-(2,3-dihydroindol-1-yl)-N-(4-methoxyphenyl)pyrazine-2-carboxamide
CID 109290512
6-(2,3-dihydroindol-1-yl)-N-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 109356545
methyl 5-acetyl-2-(2,3-dihydroindol-1-yl)-1,3-thiazole-4-carboxylate
CID 106696904
5-(2,3-dihydroindol-1-yl)-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 109242491
3-(2,3-dihydroindol-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazin-5-amine
CID 112958669
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 112918466

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile?
The IUPAC name of (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile (CID 7029771) is (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile.
What is the SMILES notation for (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile?
The canonical SMILES for (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile is [H]/N=C1\SC(N2CCc3ccccc32)=N[C@H](c2ccc(OC)cc2)[C@@H]1C#N.
What is the InChIKey of (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile?
The InChIKey is GHFNDYMZQSQIOY-NLYMGMPHSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-25-15-8-6-14(7-9-15)18-16(12-21)19(22)26-20(23-18)24-11-10-13-4-2-3-5-17(13)24/h2-9,16,18,22H,10-11H2,1H3/b22-19-/t16-,18+/m0/s1.
What are the key properties of (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile?
(4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile has a molecular weight of 362.46 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(2,3-dihydroindol-1-yl)-6-imino-4-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazine-5-carbonitrile is sourced from PubChem (CID 7029771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).