(4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C14H15ClN2O2S2 — CID 99702520

IUPAC(4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CC[C@H](NCCc2cscn2)c2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2O2S2/c15-10-1-2-14-12(7-10)13(4-6-21(14,18)19)16-5-3-11-8-20-9-17-11/h1-2,7-9,13,16H,3-6H2/t13-/m0/s1
InChIKeyHPWNHPZSMVVVEE-ZDUSSCGKSA-N
MW342.87 g/mol
LogP2.85
Rot. Bonds4

About (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

(4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 99702520) has the molecular formula C14H15ClN2O2S2 and a molecular weight of 342.87 g/mol. Its IUPAC name is (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID99702520
Molecular FormulaC14H15ClN2O2S2
Molecular Weight342.87 g/mol
Exact Mass342.03
IUPAC Name(4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CC[C@H](NCCc2cscn2)c2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2O2S2/c15-10-1-2-14-12(7-10)13(4-6-21(14,18)19)16-5-3-11-8-20-9-17-11/h1-2,7-9,13,16H,3-6H2/t13-/m0/s1
InChIKeyHPWNHPZSMVVVEE-ZDUSSCGKSA-N
XLogP2.85
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 99702520) is (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CC[C@H](NCCc2cscn2)c2cc(Cl)ccc21.
What is the InChIKey of (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is HPWNHPZSMVVVEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15ClN2O2S2/c15-10-1-2-14-12(7-10)13(4-6-21(14,18)19)16-5-3-11-8-20-9-17-11/h1-2,7-9,13,16H,3-6H2/t13-/m0/s1.
What are the key properties of (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
(4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 342.87 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-1,1-dioxo-N-[2-(1,3-thiazol-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 99702520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).