N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide

C18H15ClN4OS — CID 11853717

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C18H15ClN4OS/c19-12-5-6-14-11(9-12)10-15(22-14)18(24)21-8-7-20-17-13-3-1-2-4-16(13)25-23-17/h1-6,9-10,22H,7-8H2,(H,20,23)(H,21,24)
InChIKeyPUYZPVXRQHTTHD-UHFFFAOYSA-N
MW370.87 g/mol
LogP4.27
Rot. Bonds5

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide (PubChem CID 11853717) has the molecular formula C18H15ClN4OS and a molecular weight of 370.87 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide
PubChem CID11853717
Molecular FormulaC18H15ClN4OS
Molecular Weight370.87 g/mol
Exact Mass370.07
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide
SMILESO=C(NCCNc1nsc2ccccc12)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C18H15ClN4OS/c19-12-5-6-14-11(9-12)10-15(22-14)18(24)21-8-7-20-17-13-3-1-2-4-16(13)25-23-17/h1-6,9-10,22H,7-8H2,(H,20,23)(H,21,24)
InChIKeyPUYZPVXRQHTTHD-UHFFFAOYSA-N
XLogP4.27
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.87
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide (CID 11853717) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide is O=C(NCCNc1nsc2ccccc12)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide?
The InChIKey is PUYZPVXRQHTTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS/c19-12-5-6-14-11(9-12)10-15(22-14)18(24)21-8-7-20-17-13-3-1-2-4-16(13)25-23-17/h1-6,9-10,22H,7-8H2,(H,20,23)(H,21,24).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide has a molecular weight of 370.87 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-chloro-1H-indole-2-carboxamide is sourced from PubChem (CID 11853717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).