6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine

C19H19ClN4S2 — CID 46879608

IUPAC6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2c1
InChIInChI=1S/C19H19ClN4S2/c20-14-4-7-16-17(12-14)26-19(24-16)22-10-8-13-2-5-15(6-3-13)23-18-21-9-1-11-25-18/h2-7,12H,1,8-11H2,(H,21,23)(H,22,24)
InChIKeyPZOPEUASFZHZNE-UHFFFAOYSA-N
MW402.98 g/mol
LogP5.51
Rot. Bonds5

About 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine

6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 46879608) has the molecular formula C19H19ClN4S2 and a molecular weight of 402.98 g/mol. Its IUPAC name is 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID46879608
Molecular FormulaC19H19ClN4S2
Molecular Weight402.98 g/mol
Exact Mass402.07
IUPAC Name6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESClc1ccc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2c1
InChIInChI=1S/C19H19ClN4S2/c20-14-4-7-16-17(12-14)26-19(24-16)22-10-8-13-2-5-15(6-3-13)23-18-21-9-1-11-25-18/h2-7,12H,1,8-11H2,(H,21,23)(H,22,24)
InChIKeyPZOPEUASFZHZNE-UHFFFAOYSA-N
XLogP5.51
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.98
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 46879608) is 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine is Clc1ccc2nc(NCCc3ccc(NC4=NCCCS4)cc3)sc2c1.
What is the InChIKey of 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is PZOPEUASFZHZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S2/c20-14-4-7-16-17(12-14)26-19(24-16)22-10-8-13-2-5-15(6-3-13)23-18-21-9-1-11-25-18/h2-7,12H,1,8-11H2,(H,21,23)(H,22,24).
What are the key properties of 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine?
6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 402.98 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 46879608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).