N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide

C22H23ClN4O3S — CID 155815011

IUPACN-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cc2c([nH]1)-c1nc(NC(=O)C(C)(C)C)sc1CC2
InChIInChI=1S/C22H23ClN4O3S/c1-22(2,3)20(29)27-21-26-18-16(31-21)8-5-11-9-14(24-17(11)18)19(28)25-13-10-12(23)6-7-15(13)30-4/h6-7,9-10,24H,5,8H2,1-4H3,(H,25,28)(H,26,27,29)
InChIKeyYYHHYTSPXKCTRM-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.14
Rot. Bonds4

About N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide

N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide (PubChem CID 155815011) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide
PubChem CID155815011
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1cc2c([nH]1)-c1nc(NC(=O)C(C)(C)C)sc1CC2
InChIInChI=1S/C22H23ClN4O3S/c1-22(2,3)20(29)27-21-26-18-16(31-21)8-5-11-9-14(24-17(11)18)19(28)25-13-10-12(23)6-7-15(13)30-4/h6-7,9-10,24H,5,8H2,1-4H3,(H,25,28)(H,26,27,29)
InChIKeyYYHHYTSPXKCTRM-UHFFFAOYSA-N
XLogP5.14
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide (CID 155815011) is N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide is COc1ccc(Cl)cc1NC(=O)c1cc2c([nH]1)-c1nc(NC(=O)C(C)(C)C)sc1CC2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide?
The InChIKey is YYHHYTSPXKCTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-22(2,3)20(29)27-21-26-18-16(31-21)8-5-11-9-14(24-17(11)18)19(28)25-13-10-12(23)6-7-15(13)30-4/h6-7,9-10,24H,5,8H2,1-4H3,(H,25,28)(H,26,27,29).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide?
N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-(2,2-dimethylpropanoylamino)-5,8-dihydro-4H-pyrrolo[2,3-e][1,3]benzothiazole-7-carboxamide is sourced from PubChem (CID 155815011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).