N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide

C23H17ClN5O2S+ — CID 54751672

IUPACN-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide
SMILESC[n+]1ccc2nc(C(=O)Nc3ccccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2c1
InChIInChI=1S/C23H16ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h2-12H,1H3,(H2,25,30,31)/p+1
InChIKeyRLRGQYKXKCYSGH-UHFFFAOYSA-O
MW462.94 g/mol
LogP4.76
Rot. Bonds4

About N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide

N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide (PubChem CID 54751672) has the molecular formula C23H17ClN5O2S+ and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide
PubChem CID54751672
Molecular FormulaC23H17ClN5O2S+
Molecular Weight462.94 g/mol
Exact Mass462.08
IUPAC NameN-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide
SMILESC[n+]1ccc2nc(C(=O)Nc3ccccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2c1
InChIInChI=1S/C23H16ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h2-12H,1H3,(H2,25,30,31)/p+1
InChIKeyRLRGQYKXKCYSGH-UHFFFAOYSA-O
XLogP4.76
TPSA90.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide?
The IUPAC name of N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide (CID 54751672) is N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide.
What is the SMILES notation for N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide?
The canonical SMILES for N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide is C[n+]1ccc2nc(C(=O)Nc3ccccc3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2c1.
What is the InChIKey of N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide?
The InChIKey is RLRGQYKXKCYSGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H16ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h2-12H,1H3,(H2,25,30,31)/p+1.
What are the key properties of N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide?
N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide has a molecular weight of 462.94 g/mol, XLogP of 4.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-1H-indole-2-carbonyl)amino]phenyl]-5-methyl-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carboxamide is sourced from PubChem (CID 54751672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).