6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine

C17H19N5S2 — CID 54328632

IUPAC6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
SMILESNc1nc2c(s1)CCN(CC=Cc1cccc3sc(N)nc13)CC2
InChIInChI=1S/C17H19N5S2/c18-16-20-12-6-9-22(10-7-13(12)23-16)8-2-4-11-3-1-5-14-15(11)21-17(19)24-14/h1-5H,6-10H2,(H2,18,20)(H2,19,21)
InChIKeySWSZWYOUYBOEFH-UHFFFAOYSA-N
MW357.51 g/mol
LogP3.03
Rot. Bonds3

About 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine

6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine (PubChem CID 54328632) has the molecular formula C17H19N5S2 and a molecular weight of 357.51 g/mol. Its IUPAC name is 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine.

Molecular Properties

Compound Name6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
PubChem CID54328632
Molecular FormulaC17H19N5S2
Molecular Weight357.51 g/mol
Exact Mass357.11
IUPAC Name6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
SMILESNc1nc2c(s1)CCN(CC=Cc1cccc3sc(N)nc13)CC2
InChIInChI=1S/C17H19N5S2/c18-16-20-12-6-9-22(10-7-13(12)23-16)8-2-4-11-3-1-5-14-15(11)21-17(19)24-14/h1-5H,6-10H2,(H2,18,20)(H2,19,21)
InChIKeySWSZWYOUYBOEFH-UHFFFAOYSA-N
XLogP3.03
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
The IUPAC name of 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine (CID 54328632) is 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine.
What is the SMILES notation for 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
The canonical SMILES for 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine is Nc1nc2c(s1)CCN(CC=Cc1cccc3sc(N)nc13)CC2.
What is the InChIKey of 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
The InChIKey is SWSZWYOUYBOEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S2/c18-16-20-12-6-9-22(10-7-13(12)23-16)8-2-4-11-3-1-5-14-15(11)21-17(19)24-14/h1-5H,6-10H2,(H2,18,20)(H2,19,21).
What are the key properties of 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?
6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine has a molecular weight of 357.51 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-amino-1,3-benzothiazol-4-yl)prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine is sourced from PubChem (CID 54328632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).