butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole

C19H23ClN2O4S — CID 159978883

IUPACbutanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(Cc2c(Cl)ccc3c2CCNCC3)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C15H17ClN2S.C4H6O4/c1-10-9-19-15(18-10)8-13-12-5-7-17-6-4-11(12)2-3-14(13)16;5-3(6)1-2-4(7)8/h2-3,9,17H,4-8H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyOFMVQGNHZKJBHU-UHFFFAOYSA-N
MW410.92 g/mol
LogP3.32
Rot. Bonds5

About butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole

butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole (PubChem CID 159978883) has the molecular formula C19H23ClN2O4S and a molecular weight of 410.92 g/mol. Its IUPAC name is butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Namebutanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole
PubChem CID159978883
Molecular FormulaC19H23ClN2O4S
Molecular Weight410.92 g/mol
Exact Mass410.11
IUPAC Namebutanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole
SMILESCc1csc(Cc2c(Cl)ccc3c2CCNCC3)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C15H17ClN2S.C4H6O4/c1-10-9-19-15(18-10)8-13-12-5-7-17-6-4-11(12)2-3-14(13)16;5-3(6)1-2-4(7)8/h2-3,9,17H,4-8H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyOFMVQGNHZKJBHU-UHFFFAOYSA-N
XLogP3.32
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole?
The IUPAC name of butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole (CID 159978883) is butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole?
The canonical SMILES for butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole is Cc1csc(Cc2c(Cl)ccc3c2CCNCC3)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole?
The InChIKey is OFMVQGNHZKJBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S.C4H6O4/c1-10-9-19-15(18-10)8-13-12-5-7-17-6-4-11(12)2-3-14(13)16;5-3(6)1-2-4(7)8/h2-3,9,17H,4-8H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole?
butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole has a molecular weight of 410.92 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)methyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 159978883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).