(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide

C19H17N5O2S — CID 135811971

IUPAC(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide
SMILESCc1cccc2c(/N=N/C(=O)[C@@H](C)Nc3nc4ccccc4s3)c(O)[nH]c12
InChIInChI=1S/C19H17N5O2S/c1-10-6-5-7-12-15(10)22-18(26)16(12)23-24-17(25)11(2)20-19-21-13-8-3-4-9-14(13)27-19/h3-9,11,22,26H,1-2H3,(H,20,21)/b24-23+/t11-/m1/s1
InChIKeyCGCWAWVLHMPKNJ-SJOCPNOISA-N
MW379.45 g/mol
LogP4.90
Rot. Bonds4

About (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide

(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide (PubChem CID 135811971) has the molecular formula C19H17N5O2S and a molecular weight of 379.45 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide
PubChem CID135811971
Molecular FormulaC19H17N5O2S
Molecular Weight379.45 g/mol
Exact Mass379.11
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide
SMILESCc1cccc2c(/N=N/C(=O)[C@@H](C)Nc3nc4ccccc4s3)c(O)[nH]c12
InChIInChI=1S/C19H17N5O2S/c1-10-6-5-7-12-15(10)22-18(26)16(12)23-24-17(25)11(2)20-19-21-13-8-3-4-9-14(13)27-19/h3-9,11,22,26H,1-2H3,(H,20,21)/b24-23+/t11-/m1/s1
InChIKeyCGCWAWVLHMPKNJ-SJOCPNOISA-N
XLogP4.90
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yldiazenyl)-7-methyl-1H-indol-2-ol
CID 135775140
N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]-2-methylquinoline-3-carboxamide
CID 788839
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
ethyl N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]carbamate
CID 2692659
(2S)-2-(1,3-benzothiazol-2-ylamino)-1-thiomorpholin-4-ylpropan-1-one
CID 94820943
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
CID 8564604
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 8564684
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide
CID 135811949
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811904
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811905
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135811914

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide (CID 135811971) is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide is Cc1cccc2c(/N=N/C(=O)[C@@H](C)Nc3nc4ccccc4s3)c(O)[nH]c12.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide?
The InChIKey is CGCWAWVLHMPKNJ-SJOCPNOISA-N. The full InChI is InChI=1S/C19H17N5O2S/c1-10-6-5-7-12-15(10)22-18(26)16(12)23-24-17(25)11(2)20-19-21-13-8-3-4-9-14(13)27-19/h3-9,11,22,26H,1-2H3,(H,20,21)/b24-23+/t11-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide?
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide has a molecular weight of 379.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-hydroxy-7-methyl-1H-indol-3-yl)imino]propanamide is sourced from PubChem (CID 135811971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).