N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide

C30H31N7O3S — CID 135911720

IUPACN-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide
SMILESC/C(=N\c1ccc(C(=O)Nc2ccccc2N)cc1)c1c(O)[nH]c2ccc3nc(NCCN4CCOCC4)sc3c12
InChIInChI=1S/C30H31N7O3S/c1-18(33-20-8-6-19(7-9-20)28(38)34-22-5-3-2-4-21(22)31)25-26-23(35-29(25)39)10-11-24-27(26)41-30(36-24)32-12-13-37-14-16-40-17-15-37/h2-11,35,39H,12-17,31H2,1H3,(H,32,36)(H,34,38)/b33-18+
InChIKeyDRGBFSXZYQOITJ-DPNNOFEESA-N
MW569.69 g/mol
LogP5.20
Rot. Bonds8

About N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide

N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide (PubChem CID 135911720) has the molecular formula C30H31N7O3S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide
PubChem CID135911720
Molecular FormulaC30H31N7O3S
Molecular Weight569.69 g/mol
Exact Mass569.22
IUPAC NameN-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide
SMILESC/C(=N\c1ccc(C(=O)Nc2ccccc2N)cc1)c1c(O)[nH]c2ccc3nc(NCCN4CCOCC4)sc3c12
InChIInChI=1S/C30H31N7O3S/c1-18(33-20-8-6-19(7-9-20)28(38)34-22-5-3-2-4-21(22)31)25-26-23(35-29(25)39)10-11-24-27(26)41-30(36-24)32-12-13-37-14-16-40-17-15-37/h2-11,35,39H,12-17,31H2,1H3,(H,32,36)(H,34,38)/b33-18+
InChIKeyDRGBFSXZYQOITJ-DPNNOFEESA-N
XLogP5.20
TPSA140.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 55.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide (CID 135911720) is N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide is C/C(=N\c1ccc(C(=O)Nc2ccccc2N)cc1)c1c(O)[nH]c2ccc3nc(NCCN4CCOCC4)sc3c12.
What is the InChIKey of N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide?
The InChIKey is DRGBFSXZYQOITJ-DPNNOFEESA-N. The full InChI is InChI=1S/C30H31N7O3S/c1-18(33-20-8-6-19(7-9-20)28(38)34-22-5-3-2-4-21(22)31)25-26-23(35-29(25)39)10-11-24-27(26)41-30(36-24)32-12-13-37-14-16-40-17-15-37/h2-11,35,39H,12-17,31H2,1H3,(H,32,36)(H,34,38)/b33-18+.
What are the key properties of N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide?
N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide has a molecular weight of 569.69 g/mol, XLogP of 5.20, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[1-[7-hydroxy-2-(2-morpholin-4-ylethylamino)-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl]ethylideneamino]benzamide is sourced from PubChem (CID 135911720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).