5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol

C10H12ClN3S2 — CID 90956579

IUPAC5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol
SMILESCCN(Cc1cnc(Cl)s1)c1ccc(S)[nH]1
InChIInChI=1S/C10H12ClN3S2/c1-2-14(8-3-4-9(15)13-8)6-7-5-12-10(11)16-7/h3-5,13,15H,2,6H2,1H3
InChIKeyNVAQWWWWSBCVBP-UHFFFAOYSA-N
MW273.81 g/mol
LogP3.44
Rot. Bonds4

About 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol

5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol (PubChem CID 90956579) has the molecular formula C10H12ClN3S2 and a molecular weight of 273.81 g/mol. Its IUPAC name is 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol.

Molecular Properties

Compound Name5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol
PubChem CID90956579
Molecular FormulaC10H12ClN3S2
Molecular Weight273.81 g/mol
Exact Mass273.02
IUPAC Name5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol
SMILESCCN(Cc1cnc(Cl)s1)c1ccc(S)[nH]1
InChIInChI=1S/C10H12ClN3S2/c1-2-14(8-3-4-9(15)13-8)6-7-5-12-10(11)16-7/h3-5,13,15H,2,6H2,1H3
InChIKeyNVAQWWWWSBCVBP-UHFFFAOYSA-N
XLogP3.44
TPSA31.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazole
CID 4715084
[5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrol-2-yl]cyanamide
CID 90945481
2-(2-Methylsulfanylpyrrol-1-yl)-1,3-thiazole
CID 166959186
1H-pyrrol-2-yl(1,3-thiazol-2-yl)diazene
CID 5065710
N-(1H-pyrrol-3-ylmethyl)-1,3-thiazol-2-amine
CID 79047834
[dithiocarboxy(1H-pyrrol-2-yl)amino]-(1,3-thiazol-2-yl)carbamodithioic acid
CID 87512923
5-methyl-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazol-2-amine
CID 104599646
5-methyl-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazol-2-amine
CID 104599678
5-ethyl-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazol-2-amine
CID 104599809
5-propan-2-yl-N-(1H-pyrrol-3-ylmethyl)-1,3-thiazol-2-amine
CID 104599866
2-(1H-pyrrol-2-ylamino)-1,3-thiazole-5-carbonitrile
CID 117581949
2-[methyl(1H-pyrrol-2-yl)amino]-1,3-thiazole-5-carbonitrile
CID 117582031

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol?
The IUPAC name of 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol (CID 90956579) is 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol.
What is the SMILES notation for 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol?
The canonical SMILES for 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol is CCN(Cc1cnc(Cl)s1)c1ccc(S)[nH]1.
What is the InChIKey of 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol?
The InChIKey is NVAQWWWWSBCVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3S2/c1-2-14(8-3-4-9(15)13-8)6-7-5-12-10(11)16-7/h3-5,13,15H,2,6H2,1H3.
What are the key properties of 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol?
5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol has a molecular weight of 273.81 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-1,3-thiazol-5-yl)methyl-ethylamino]-1H-pyrrole-2-thiol is sourced from PubChem (CID 90956579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).