6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde

C29H44ClNO2S — CID 144923265

IUPAC6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde
SMILESC=O.CCCC(CC)(CC)CCC.CCc1ccc(OC)cc1.Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H24.C9H12O.C8H6ClNS.CH2O/c1-5-9-11(7-3,8-4)10-6-2;1-3-8-4-6-9(10-2)7-5-8;1-5-10-7-3-2-6(9)4-8(7)11-5;1-2/h5-10H2,1-4H3;4-7H,3H2,1-2H3;2-4H,1H3;1H2
InChIKeyKTCMPRJCORQJFX-UHFFFAOYSA-N
MW506.20 g/mol
LogP9.72
Rot. Bonds8

About 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde

6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde (PubChem CID 144923265) has the molecular formula C29H44ClNO2S and a molecular weight of 506.20 g/mol. Its IUPAC name is 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde.

Molecular Properties

Compound Name6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde
PubChem CID144923265
Molecular FormulaC29H44ClNO2S
Molecular Weight506.20 g/mol
Exact Mass505.28
IUPAC Name6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde
SMILESC=O.CCCC(CC)(CC)CCC.CCc1ccc(OC)cc1.Cc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H24.C9H12O.C8H6ClNS.CH2O/c1-5-9-11(7-3,8-4)10-6-2;1-3-8-4-6-9(10-2)7-5-8;1-5-10-7-3-2-6(9)4-8(7)11-5;1-2/h5-10H2,1-4H3;4-7H,3H2,1-2H3;2-4H,1H3;1H2
InChIKeyKTCMPRJCORQJFX-UHFFFAOYSA-N
XLogP9.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.20
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde?
The IUPAC name of 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde (CID 144923265) is 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde.
What is the SMILES notation for 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde?
The canonical SMILES for 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde is C=O.CCCC(CC)(CC)CCC.CCc1ccc(OC)cc1.Cc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde?
The InChIKey is KTCMPRJCORQJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24.C9H12O.C8H6ClNS.CH2O/c1-5-9-11(7-3,8-4)10-6-2;1-3-8-4-6-9(10-2)7-5-8;1-5-10-7-3-2-6(9)4-8(7)11-5;1-2/h5-10H2,1-4H3;4-7H,3H2,1-2H3;2-4H,1H3;1H2.
What are the key properties of 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde?
6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde has a molecular weight of 506.20 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-1,3-benzothiazole;4,4-diethylheptane;1-ethyl-4-methoxybenzene;formaldehyde is sourced from PubChem (CID 144923265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).